GRADE & PURITY Moligand™, ≥99%

Synonyms

ethyl 4-aminobenzoate;hydrochloride | Benzocaine.HCl | Hydrochloride, Benzocaine | Q27285637 | DTXSID50177812 | AKOS015964248 | E79058 | PS-7707 | Benzocaine (hydrochloride) | DTXCID10100303 | SCHEMBL944986 | AMBEN ETHYL ESTER HYDROCHLORIDE | BENZOIC ACID

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Benzocaine hydrochloride Benzocaine hydrochloride (Ethyl 4-aminobenzoate, Ethyl p-aminobenzoate) is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings.

Specifications

Synonyms

ethyl 4-aminobenzoate;hydrochloride | Benzocaine.HCl | Hydrochloride, Benzocaine | Q27285637 | DTXSID50177812 | AKOS015964248 | E79058 | PS-7707 | Benzocaine (hydrochloride) | DTXCID10100303 | SCHEMBL944986 | AMBEN ETHYL ESTER HYDROCHLORIDE | BENZOIC ACID

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Benzocaine hydrochloride (Ethyl 4-aminobenzoate, Ethyl p-aminobenzoate) is a surface anesthetic that acts by preventing transmission of impulses along nerve fibers and at nerve endings.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Product Properties

• ALogP: 1.669
• hba_count: 2
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504765331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765331
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)N.Cl
• IUPAC Name: ethyl 4-aminobenzoate;hydrochloride
• InChIKey: JAADDQHUJDUAKW-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N.Cl
• Molecular Weight: 201.65
• Reaxy-Rn: 3915150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3915150&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 40 mg/mL (198.36 mM); Ethanol: 40 mg/mL (198.36 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 40
• DMSO(mM) Max Solubility: 198.3635011
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 201.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.056 Da
• Monoisotopic Mass: 201.056 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Zukang Chen, Shuguang Cao, Shizi Luo, Lavrenty G. Gutsev, Xiaoli Chen, Victoria V. Ozerova, Nikita A. Emelianov, Nikita A. Slesarenko, Valeria S. Bolshakova, Yupeng Zheng, Zhuoneng Bi, Sergey M. Aldoshin, Pavel A. Troshin, Bala R. Ramachandran, Gennady L. Gutsev, Hsien-Yi Hsu, Qifan Xue, Xueqing Xu.  (2024)  Enhanced Performance and Stability of Perovskite Solar Cells Through Surface Modification with Benzocaine Hydrochloride.  ACS Applied Materials & Interfaces,      [PMID:39283191] [10.1021/acsami.4c09850]